5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan

C13H22O2 — CID 134928349

IUPAC5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan
SMILESCC1C=CC(C(C)(C)C)(C2(C)OC2C)O1
InChIInChI=1S/C13H22O2/c1-9-7-8-13(14-9,11(3,4)5)12(6)10(2)15-12/h7-10H,1-6H3
InChIKeySRKBRCSMGHNIKJ-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.92
Rot. Bonds1

About 5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan

5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan (PubChem CID 134928349) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan.

Molecular Properties

Compound Name5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan
PubChem CID134928349
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan
SMILESCC1C=CC(C(C)(C)C)(C2(C)OC2C)O1
InChIInChI=1S/C13H22O2/c1-9-7-8-13(14-9,11(3,4)5)12(6)10(2)15-12/h7-10H,1-6H3
InChIKeySRKBRCSMGHNIKJ-UHFFFAOYSA-N
XLogP2.92
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan?
The IUPAC name of 5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan (CID 134928349) is 5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan.
What is the SMILES notation for 5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan?
The canonical SMILES for 5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan is CC1C=CC(C(C)(C)C)(C2(C)OC2C)O1.
What is the InChIKey of 5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan?
The InChIKey is SRKBRCSMGHNIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-7-8-13(14-9,11(3,4)5)12(6)10(2)15-12/h7-10H,1-6H3.
What are the key properties of 5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan?
5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan has a molecular weight of 210.32 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan is sourced from PubChem (CID 134928349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).